coumaroyl(-6)Fruf(b2-1a)Glc
| Internal ID | 801f335f-0fbd-4262-8581-077a4535552b |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H28O13/c22-7-12-15(26)17(28)18(29)20(32-12)34-21(9-23)19(30)16(27)13(33-21)8-31-14(25)6-3-10-1-4-11(24)5-2-10/h1-6,12-13,15-20,22-24,26-30H,7-9H2/b6-3+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1 |
| InChI Key | IXEXYOPTNNHWKF-UFRWRVHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O13 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.65% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.27% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.03% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.30% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.21% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.94% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.98% | 86.92% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.29% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Bidens parviflora |
| Canna indica |
| PubChem | 11027343 |
| LOTUS | LTS0239013 |
| wikiData | Q105122115 |